methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate

C16H21N3O3 — CID 172873724

IUPACmethyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(C)cc12)C(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-9-6-7-11-10(8-9)12(19-18-11)14(20)17-13(15(21)22-5)16(2,3)4/h6-8,13H,1-5H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyOBEPVZFBSIMMHX-CYBMUJFWSA-N
MW303.36 g/mol
LogP2.19
Rot. Bonds3

About methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate

methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate (PubChem CID 172873724) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate
PubChem CID172873724
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(C)cc12)C(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-9-6-7-11-10(8-9)12(19-18-11)14(20)17-13(15(21)22-5)16(2,3)4/h6-8,13H,1-5H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyOBEPVZFBSIMMHX-CYBMUJFWSA-N
XLogP2.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate (CID 172873724) is methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(C)cc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate?
The InChIKey is OBEPVZFBSIMMHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9-6-7-11-10(8-9)12(19-18-11)14(20)17-13(15(21)22-5)16(2,3)4/h6-8,13H,1-5H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate has a molecular weight of 303.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 172873724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).